REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1loc_1_G DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.727 174.700 0.045 0.000 1.109 1 T CA 0.000 62.120 62.100 0.034 0.000 1.349 1 T CB 0.000 68.886 68.868 0.030 0.000 0.612 2 E N 1.655 121.887 120.200 0.053 0.000 2.224 2 E HA 0.649 5.002 4.350 0.004 0.000 0.265 2 E C -0.629 176.014 176.600 0.072 0.000 0.878 2 E CA -0.924 55.519 56.400 0.071 0.000 0.759 2 E CB 2.005 31.768 29.700 0.105 0.000 1.164 2 E HN 0.686 nan 8.360 nan 0.000 0.414 3 T N -0.599 113.997 114.554 0.070 0.000 2.893 3 T HA 0.622 4.975 4.350 0.004 0.000 0.291 3 T C -0.317 174.433 174.700 0.082 0.000 1.028 3 T CA -0.742 61.401 62.100 0.072 0.000 0.995 3 T CB 1.838 70.739 68.868 0.055 0.000 1.051 3 T HN 0.178 nan 8.240 nan 0.000 0.470 4 T N 2.281 116.889 114.554 0.091 0.000 2.848 4 T HA 0.737 5.089 4.350 0.004 0.000 0.285 4 T C -0.780 173.968 174.700 0.080 0.000 0.995 4 T CA -0.684 61.485 62.100 0.114 0.000 0.970 4 T CB 1.532 70.490 68.868 0.150 0.000 0.976 4 T HN 0.805 nan 8.240 nan 0.000 0.441 5 S N 2.252 118.003 115.700 0.084 0.000 2.564 5 S HA 0.907 5.379 4.470 0.004 0.000 0.274 5 S C -1.356 173.294 174.600 0.083 0.000 1.124 5 S CA -0.997 57.202 58.200 -0.001 0.000 0.869 5 S CB 1.477 64.667 63.200 -0.016 0.000 1.105 5 S HN 0.785 nan 8.310 nan 0.000 0.472 6 F N -1.001 118.868 119.950 -0.136 0.000 2.719 6 F HA 0.839 5.366 4.527 0.001 0.000 0.309 6 F C -0.971 174.765 175.800 -0.108 0.000 1.138 6 F CA -0.823 57.099 58.000 -0.130 0.000 0.943 6 F CB 0.858 39.701 39.000 -0.261 0.000 1.304 6 F HN 0.642 nan 8.300 nan 0.000 0.445 7 S N 1.635 117.383 115.700 0.080 0.000 2.546 7 S HA 0.879 5.351 4.470 0.004 0.000 0.274 7 S C -1.487 173.165 174.600 0.085 0.000 1.121 7 S CA -0.762 57.442 58.200 0.007 0.000 0.887 7 S CB 1.902 65.067 63.200 -0.057 0.000 1.094 7 S HN 0.857 nan 8.310 nan 0.000 0.474 8 I N 2.145 122.727 120.570 0.019 0.000 2.517 8 I HA 0.280 4.453 4.170 0.004 0.000 0.280 8 I C 0.498 176.472 176.117 -0.239 0.000 1.061 8 I CA -0.525 60.677 61.300 -0.164 0.000 1.091 8 I CB 2.034 39.829 38.000 -0.342 0.000 1.205 8 I HN 0.767 nan 8.210 nan 0.000 0.459 9 T N 3.591 118.046 114.554 -0.165 0.000 3.014 9 T HA 0.042 4.395 4.350 0.004 0.000 0.263 9 T C 0.547 175.182 174.700 -0.109 0.000 1.078 9 T CA 1.010 63.052 62.100 -0.096 0.000 1.135 9 T CB -0.008 68.829 68.868 -0.051 0.000 0.895 9 T HN 0.496 nan 8.240 nan 0.000 0.480 10 K N 0.573 120.856 120.400 -0.195 0.000 2.525 10 K HA 0.334 4.656 4.320 0.004 0.000 0.254 10 K C -1.731 174.729 176.600 -0.233 0.000 0.934 10 K CA -0.784 55.445 56.287 -0.096 0.000 0.802 10 K CB 0.692 33.189 32.500 -0.005 0.000 1.295 10 K HN -0.028 nan 8.250 nan 0.000 0.433 11 F N 0.712 120.704 119.950 0.071 0.000 2.385 11 F HA 0.587 5.120 4.527 0.009 0.000 0.336 11 F C 1.348 177.186 175.800 0.064 0.000 1.100 11 F CA 0.386 58.436 58.000 0.084 0.000 1.116 11 F CB 1.822 40.878 39.000 0.094 0.000 1.166 11 F HN 0.785 nan 8.300 nan 0.000 0.511 12 G N 1.778 110.690 108.800 0.187 0.000 2.644 12 G HA2 0.485 4.447 3.960 0.004 0.000 0.307 12 G HA3 0.485 4.447 3.960 0.004 0.000 0.307 12 G C -2.305 172.666 174.900 0.117 0.000 1.250 12 G CA -1.557 43.613 45.100 0.117 0.000 0.996 12 G HN 0.369 nan 8.290 nan 0.000 0.489 13 P HA -0.013 nan 4.420 nan 0.000 0.218 13 P C 0.025 177.355 177.300 0.050 0.000 1.148 13 P CA 1.222 64.356 63.100 0.056 0.000 0.822 13 P CB 0.390 32.115 31.700 0.042 0.000 0.784 14 D N -0.818 119.624 120.400 0.070 0.000 2.400 14 D HA 0.132 4.774 4.640 0.004 0.000 0.272 14 D C -0.752 175.621 176.300 0.122 0.000 1.220 14 D CA -0.491 53.554 54.000 0.075 0.000 0.897 14 D CB -0.142 40.687 40.800 0.049 0.000 1.134 14 D HN -0.295 nan 8.370 nan 0.000 0.507 15 Q N 1.946 121.872 119.800 0.209 0.000 2.553 15 Q HA 0.187 4.529 4.340 0.004 0.000 0.221 15 Q C 0.737 176.875 176.000 0.230 0.000 1.219 15 Q CA 0.139 56.093 55.803 0.251 0.000 0.955 15 Q CB 0.602 29.585 28.738 0.409 0.000 1.399 15 Q HN 0.439 nan 8.270 nan 0.000 0.551 16 Q N 0.989 120.860 119.800 0.119 0.000 2.436 16 Q HA -0.067 4.275 4.340 0.004 0.000 0.209 16 Q C 0.334 176.321 176.000 -0.022 0.000 0.965 16 Q CA 0.719 56.560 55.803 0.064 0.000 0.910 16 Q CB 0.365 29.123 28.738 0.032 0.000 0.980 16 Q HN 0.633 nan 8.270 nan 0.000 0.491 17 N N -0.105 118.562 118.700 -0.054 0.000 2.313 17 N HA 0.062 4.804 4.740 0.004 0.000 0.207 17 N C -0.181 175.150 175.510 -0.298 0.000 1.141 17 N CA 0.161 53.089 53.050 -0.203 0.000 0.830 17 N CB 0.204 38.588 38.487 -0.172 0.000 1.008 17 N HN 0.095 nan 8.380 nan 0.000 0.481 18 L N 0.331 121.417 121.223 -0.228 0.000 2.354 18 L HA 0.566 4.908 4.340 0.004 0.000 0.269 18 L C -0.379 176.202 176.870 -0.481 0.000 1.005 18 L CA -1.014 53.590 54.840 -0.393 0.000 0.819 18 L CB 2.363 44.125 42.059 -0.495 0.000 1.311 18 L HN -0.120 nan 8.230 nan 0.000 0.423 19 I N 1.452 121.730 120.570 -0.486 0.000 2.377 19 I HA 0.344 4.517 4.170 0.004 0.000 0.293 19 I C -1.010 174.841 176.117 -0.444 0.000 0.987 19 I CA -0.292 60.811 61.300 -0.327 0.000 1.185 19 I CB 1.422 39.304 38.000 -0.196 0.000 1.341 19 I HN 0.277 nan 8.210 nan 0.000 0.455 20 F N 4.559 124.507 119.950 -0.003 0.000 2.436 20 F HA 0.491 5.019 4.527 0.002 0.000 0.340 20 F C 0.250 176.057 175.800 0.012 0.000 1.113 20 F CA -0.406 57.604 58.000 0.017 0.000 1.022 20 F CB 1.383 40.407 39.000 0.040 0.000 1.128 20 F HN 0.362 nan 8.300 nan 0.000 0.466 21 Q N 1.301 121.193 119.800 0.152 0.000 2.433 21 Q HA 0.669 5.012 4.340 0.004 0.000 0.279 21 Q C 0.391 176.446 176.000 0.091 0.000 1.105 21 Q CA -0.729 55.127 55.803 0.088 0.000 0.815 21 Q CB 2.588 31.346 28.738 0.033 0.000 1.403 21 Q HN 0.873 nan 8.270 nan 0.000 0.435 22 G N 1.643 110.476 108.800 0.055 0.000 2.550 22 G HA2 -0.368 3.594 3.960 0.004 0.000 0.277 22 G HA3 -0.368 3.594 3.960 0.004 0.000 0.277 22 G C -0.064 174.877 174.900 0.068 0.000 1.190 22 G CA 0.620 45.749 45.100 0.048 0.000 0.971 22 G HN 0.786 nan 8.290 nan 0.000 0.559 23 D N 1.288 121.739 120.400 0.084 0.000 2.358 23 D HA 0.441 5.083 4.640 0.004 0.000 0.224 23 D C 1.339 177.774 176.300 0.225 0.000 1.123 23 D CA 1.029 55.088 54.000 0.098 0.000 0.833 23 D CB -0.646 40.200 40.800 0.077 0.000 0.946 23 D HN 0.766 nan 8.370 nan 0.000 0.505 24 G N 0.510 109.457 108.800 0.245 0.000 2.398 24 G HA2 0.367 4.329 3.960 0.004 0.000 0.246 24 G HA3 0.367 4.329 3.960 0.004 0.000 0.246 24 G C -0.639 174.497 174.900 0.395 0.000 1.289 24 G CA 0.073 45.372 45.100 0.332 0.000 0.869 24 G HN 0.235 nan 8.290 nan 0.000 0.543 25 Y N -1.529 118.767 120.300 -0.007 0.000 2.764 25 Y HA 0.745 5.299 4.550 0.006 0.000 0.331 25 Y C -0.417 175.385 175.900 -0.164 0.000 1.280 25 Y CA -1.726 56.185 58.100 -0.315 0.000 1.065 25 Y CB 0.401 38.702 38.460 -0.265 0.000 1.319 25 Y HN 0.442 nan 8.280 nan 0.000 0.453 26 T N 1.362 115.723 114.554 -0.322 0.000 2.855 26 T HA 0.672 5.024 4.350 0.004 0.000 0.281 26 T C -1.023 173.536 174.700 -0.234 0.000 1.007 26 T CA -0.220 61.747 62.100 -0.222 0.000 1.009 26 T CB 1.349 70.219 68.868 0.004 0.000 0.983 26 T HN 0.869 nan 8.240 nan 0.000 0.455 27 T N 1.844 116.273 114.554 -0.208 0.000 2.886 27 T HA 0.315 4.668 4.350 0.004 0.000 0.330 27 T C -1.186 173.492 174.700 -0.037 0.000 1.488 27 T CA -0.742 61.302 62.100 -0.094 0.000 1.054 27 T CB 0.689 69.495 68.868 -0.104 0.000 1.348 27 T HN 0.691 nan 8.240 nan 0.000 0.489 28 K N 2.975 123.382 120.400 0.012 0.000 3.177 28 K HA -0.209 4.113 4.320 0.004 0.000 0.266 28 K C 0.095 176.725 176.600 0.050 0.000 0.937 28 K CA 1.250 57.554 56.287 0.029 0.000 0.702 28 K CB -1.186 31.326 32.500 0.020 0.000 1.365 28 K HN 0.849 nan 8.250 nan 0.000 0.466 29 E N -2.640 117.607 120.200 0.079 0.000 3.286 29 E HA -0.272 4.080 4.350 0.004 0.000 0.292 29 E C -0.218 176.520 176.600 0.230 0.000 0.928 29 E CA 1.180 57.665 56.400 0.141 0.000 0.982 29 E CB -0.683 29.082 29.700 0.109 0.000 1.500 29 E HN 0.493 nan 8.360 nan 0.000 0.441 30 R N 0.175 120.756 120.500 0.135 0.000 2.778 30 R HA 0.547 4.890 4.340 0.004 0.000 0.277 30 R C -0.585 175.618 176.300 -0.162 0.000 0.977 30 R CA -0.970 55.160 56.100 0.050 0.000 0.950 30 R CB 1.222 31.507 30.300 -0.025 0.000 1.165 30 R HN -0.010 nan 8.270 nan 0.000 0.474 31 L N 1.385 122.302 121.223 -0.509 0.000 2.283 31 L HA 0.324 4.666 4.340 0.004 0.000 0.287 31 L C -0.874 175.835 176.870 -0.269 0.000 1.073 31 L CA 0.577 55.098 54.840 -0.531 0.000 0.822 31 L CB 1.259 42.758 42.059 -0.934 0.000 1.186 31 L HN 0.533 nan 8.230 nan 0.000 0.436 32 T N 6.583 120.972 114.554 -0.275 0.000 2.749 32 T HA 0.315 4.668 4.350 0.004 0.000 0.287 32 T C 0.894 175.573 174.700 -0.035 0.000 0.970 32 T CA -0.373 61.611 62.100 -0.194 0.000 0.980 32 T CB 1.416 70.048 68.868 -0.394 0.000 0.924 32 T HN 0.421 nan 8.240 nan 0.000 0.456 33 L N 3.010 124.276 121.223 0.071 0.000 2.316 33 L HA 0.287 4.629 4.340 0.004 0.000 0.207 33 L C 1.450 178.410 176.870 0.150 0.000 1.070 33 L CA 1.155 56.075 54.840 0.134 0.000 0.820 33 L CB -0.311 41.851 42.059 0.171 0.000 0.992 33 L HN 0.837 nan 8.230 nan 0.000 0.466 34 T N -3.335 111.306 114.554 0.145 0.000 2.923 34 T HA 0.475 4.827 4.350 0.004 0.000 0.311 34 T C -0.200 174.577 174.700 0.129 0.000 1.183 34 T CA -0.971 61.212 62.100 0.140 0.000 1.020 34 T CB 2.614 71.559 68.868 0.129 0.000 1.165 34 T HN -0.243 nan 8.240 nan 0.000 0.482 35 K N 0.823 121.299 120.400 0.127 0.000 2.209 35 K HA 0.697 5.020 4.320 0.004 0.000 0.238 35 K C 0.274 176.926 176.600 0.087 0.000 1.028 35 K CA -0.848 55.503 56.287 0.107 0.000 0.935 35 K CB 1.142 33.708 32.500 0.110 0.000 1.162 35 K HN 0.872 nan 8.250 nan 0.000 0.485 36 A N 1.321 124.185 122.820 0.073 0.000 3.004 36 A HA 0.346 4.668 4.320 0.004 0.000 0.286 36 A C -0.511 177.106 177.584 0.056 0.000 1.632 36 A CA -0.233 51.844 52.037 0.066 0.000 1.339 36 A CB -0.319 18.716 19.000 0.059 0.000 1.136 36 A HN 0.274 nan 8.150 nan 0.000 0.577 37 V N 2.415 122.362 119.914 0.055 0.000 3.087 37 V HA 0.431 4.553 4.120 0.004 0.000 0.306 37 V C -0.127 175.988 176.094 0.036 0.000 1.187 37 V CA -1.016 61.310 62.300 0.042 0.000 0.999 37 V CB 2.224 34.072 31.823 0.042 0.000 1.049 37 V HN 0.924 nan 8.190 nan 0.000 0.431 38 R N 3.162 123.677 120.500 0.026 0.000 2.641 38 R HA 0.319 4.662 4.340 0.004 0.000 0.269 38 R C 0.453 176.763 176.300 0.017 0.000 1.074 38 R CA 0.139 56.249 56.100 0.016 0.000 1.133 38 R CB 0.098 30.402 30.300 0.008 0.000 1.029 38 R HN 0.824 nan 8.270 nan 0.000 0.488 39 N N 0.881 119.588 118.700 0.011 0.000 2.705 39 N HA -0.174 4.568 4.740 0.004 0.000 0.255 39 N C -0.659 174.864 175.510 0.022 0.000 1.008 39 N CA 1.640 54.699 53.050 0.014 0.000 0.742 39 N CB -0.941 37.551 38.487 0.009 0.000 0.906 39 N HN 0.766 nan 8.380 nan 0.000 0.541 40 T N -4.146 110.428 114.554 0.033 0.000 2.927 40 T HA 0.786 5.139 4.350 0.004 0.000 0.286 40 T C 0.064 174.791 174.700 0.045 0.000 1.040 40 T CA -0.818 61.305 62.100 0.038 0.000 1.010 40 T CB 2.855 71.751 68.868 0.048 0.000 1.177 40 T HN 0.044 nan 8.240 nan 0.000 0.546 41 V N -0.744 119.196 119.914 0.043 0.000 2.971 41 V HA 0.888 5.010 4.120 0.004 0.000 0.309 41 V C -0.627 175.500 176.094 0.055 0.000 1.130 41 V CA 0.036 62.360 62.300 0.040 0.000 0.964 41 V CB 1.688 33.518 31.823 0.011 0.000 1.029 41 V HN 1.539 nan 8.190 nan 0.000 0.427 42 G N 5.299 114.139 108.800 0.066 0.000 2.719 42 G HA2 0.792 4.754 3.960 0.004 0.000 0.298 42 G HA3 0.792 4.754 3.960 0.004 0.000 0.298 42 G C -1.582 173.362 174.900 0.072 0.000 1.411 42 G CA -0.869 44.286 45.100 0.093 0.000 0.991 42 G HN 0.831 nan 8.290 nan 0.000 0.509 43 R N -0.106 120.441 120.500 0.077 0.000 2.774 43 R HA 0.827 5.169 4.340 0.004 0.000 0.272 43 R C -1.209 175.120 176.300 0.048 0.000 1.000 43 R CA -1.025 55.113 56.100 0.063 0.000 0.906 43 R CB 2.584 32.921 30.300 0.060 0.000 1.227 43 R HN 0.886 nan 8.270 nan 0.000 0.468 44 A N 2.311 125.117 122.820 -0.022 0.000 2.455 44 A HA 0.694 5.016 4.320 0.004 0.000 0.300 44 A C -1.272 176.194 177.584 -0.197 0.000 1.040 44 A CA -0.677 51.259 52.037 -0.168 0.000 0.697 44 A CB 1.379 20.259 19.000 -0.199 0.000 1.265 44 A HN 0.522 nan 8.150 nan 0.000 0.407 45 L N 1.454 122.528 121.223 -0.249 0.000 2.354 45 L HA 0.465 4.807 4.340 0.004 0.000 0.269 45 L C -0.682 176.066 176.870 -0.203 0.000 1.005 45 L CA -0.966 53.737 54.840 -0.228 0.000 0.819 45 L CB 1.831 43.774 42.059 -0.193 0.000 1.311 45 L HN 0.804 nan 8.230 nan 0.000 0.423 46 Y N 0.820 120.954 120.300 -0.277 0.000 2.425 46 Y HA 0.001 4.552 4.550 0.003 0.000 0.331 46 Y C 1.444 177.181 175.900 -0.272 0.000 1.157 46 Y CA 0.114 58.013 58.100 -0.336 0.000 1.372 46 Y CB 1.540 39.777 38.460 -0.371 0.000 1.253 46 Y HN 0.718 nan 8.280 nan 0.000 0.536 47 S N 1.941 117.134 115.700 -0.845 0.000 2.436 47 S HA -0.039 4.433 4.470 0.004 0.000 0.228 47 S C 0.954 175.257 174.600 -0.496 0.000 1.014 47 S CA 0.427 58.294 58.200 -0.556 0.000 0.950 47 S CB -0.416 62.507 63.200 -0.462 0.000 0.784 47 S HN 0.570 nan 8.310 nan 0.000 0.504 48 S N 3.027 118.339 115.700 -0.648 0.000 2.548 48 S HA 0.459 4.932 4.470 0.004 0.000 0.277 48 S C -2.646 171.904 174.600 -0.083 0.000 1.315 48 S CA -1.531 56.515 58.200 -0.258 0.000 1.050 48 S CB 0.039 63.159 63.200 -0.134 0.000 0.918 48 S HN 0.200 nan 8.310 nan 0.000 0.497 49 P HA 0.135 nan 4.420 nan 0.000 0.265 49 P C -0.888 176.425 177.300 0.020 0.000 1.187 49 P CA -0.073 63.004 63.100 -0.039 0.000 0.766 49 P CB 0.214 31.870 31.700 -0.074 0.000 0.820 50 I N 2.653 123.241 120.570 0.031 0.000 2.433 50 I HA 0.183 4.355 4.170 0.004 0.000 0.292 50 I C 0.217 176.390 176.117 0.094 0.000 1.001 50 I CA -0.735 60.609 61.300 0.073 0.000 1.119 50 I CB 0.998 39.024 38.000 0.042 0.000 1.289 50 I HN 0.397 nan 8.210 nan 0.000 0.438 51 H N 5.938 125.013 119.070 0.009 0.000 2.761 51 H HA 0.290 4.848 4.556 0.003 0.000 0.284 51 H C 0.372 175.722 175.328 0.035 0.000 1.105 51 H CA -0.076 55.965 56.048 -0.010 0.000 1.352 51 H CB 1.144 30.901 29.762 -0.008 0.000 1.423 51 H HN 0.549 nan 8.280 nan 0.000 0.464 52 I N 5.525 126.204 120.570 0.181 0.000 3.035 52 I HA 0.115 4.288 4.170 0.004 0.000 0.271 52 I C -0.114 176.154 176.117 0.252 0.000 1.190 52 I CA 0.246 61.659 61.300 0.189 0.000 1.472 52 I CB 0.185 38.294 38.000 0.182 0.000 1.116 52 I HN 0.529 nan 8.210 nan 0.000 0.443 53 W N -0.555 120.746 121.300 0.002 0.000 3.074 53 W HA 0.494 5.156 4.660 0.003 0.000 0.332 53 W C -2.000 174.457 176.519 -0.103 0.000 1.253 53 W CA -1.071 56.252 57.345 -0.036 0.000 1.180 53 W CB 0.459 29.943 29.460 0.040 0.000 1.445 53 W HN -0.136 nan 8.180 nan 0.000 0.573 54 D N 0.630 121.042 120.400 0.020 0.000 2.620 54 D HA 0.304 4.946 4.640 0.004 0.000 0.252 54 D C 0.868 177.208 176.300 0.067 0.000 1.207 54 D CA -0.293 53.637 54.000 -0.117 0.000 0.884 54 D CB 2.190 42.904 40.800 -0.143 0.000 1.262 54 D HN 0.350 nan 8.370 nan 0.000 0.552 55 S N 3.182 118.836 115.700 -0.078 0.000 2.481 55 S HA -0.109 4.363 4.470 0.004 0.000 0.231 55 S C 1.391 176.061 174.600 0.116 0.000 0.996 55 S CA 0.408 58.710 58.200 0.170 0.000 0.942 55 S CB -0.117 63.154 63.200 0.118 0.000 0.768 55 S HN 0.495 nan 8.310 nan 0.000 0.520 56 K N 1.403 121.837 120.400 0.056 0.000 2.097 56 K HA -0.040 4.283 4.320 0.004 0.000 0.205 56 K C 2.154 178.793 176.600 0.065 0.000 1.050 56 K CA 1.688 58.007 56.287 0.053 0.000 0.938 56 K CB -0.449 32.072 32.500 0.036 0.000 0.718 56 K HN 0.696 nan 8.250 nan 0.000 0.442 57 T N -3.671 110.927 114.554 0.073 0.000 3.001 57 T HA 0.255 4.607 4.350 0.004 0.000 0.251 57 T C 1.445 176.201 174.700 0.093 0.000 1.040 57 T CA 0.307 62.450 62.100 0.070 0.000 0.985 57 T CB 0.779 69.677 68.868 0.050 0.000 1.011 57 T HN 0.331 nan 8.240 nan 0.000 0.509 58 G N 2.032 110.922 108.800 0.149 0.000 2.184 58 G HA2 -0.265 3.697 3.960 0.004 0.000 0.264 58 G HA3 -0.265 3.697 3.960 0.004 0.000 0.264 58 G C -0.021 174.973 174.900 0.158 0.000 0.975 58 G CA -0.084 45.117 45.100 0.169 0.000 0.642 58 G HN 0.599 nan 8.290 nan 0.000 0.536 59 N N 0.007 118.788 118.700 0.135 0.000 2.518 59 N HA 0.463 5.205 4.740 0.004 0.000 0.266 59 N C 0.109 175.723 175.510 0.173 0.000 1.196 59 N CA 0.281 53.398 53.050 0.113 0.000 0.947 59 N CB 1.737 40.262 38.487 0.063 0.000 1.098 59 N HN 0.201 nan 8.380 nan 0.000 0.450 60 V N 0.557 120.574 119.914 0.172 0.000 2.823 60 V HA 0.630 4.752 4.120 0.004 0.000 0.312 60 V C 0.150 176.377 176.094 0.223 0.000 1.072 60 V CA -1.120 61.328 62.300 0.248 0.000 0.937 60 V CB 1.782 33.753 31.823 0.247 0.000 1.013 60 V HN 0.777 nan 8.190 nan 0.000 0.430 61 A N 3.119 126.100 122.820 0.268 0.000 2.322 61 A HA 0.607 4.929 4.320 0.004 0.000 0.269 61 A C 0.014 177.815 177.584 0.361 0.000 1.094 61 A CA -0.453 51.739 52.037 0.259 0.000 0.807 61 A CB 0.130 19.282 19.000 0.254 0.000 1.047 61 A HN 0.812 nan 8.150 nan 0.000 0.487 62 N N 0.120 118.966 118.700 0.244 0.000 2.509 62 N HA 0.684 5.427 4.740 0.004 0.000 0.287 62 N C -0.805 174.888 175.510 0.305 0.000 1.121 62 N CA 0.124 53.295 53.050 0.201 0.000 0.977 62 N CB 1.114 39.635 38.487 0.058 0.000 1.167 62 N HN 0.591 nan 8.380 nan 0.000 0.476 63 F N -1.759 118.304 119.950 0.189 0.000 2.668 63 F HA 0.762 5.291 4.527 0.003 0.000 0.309 63 F C -1.501 174.344 175.800 0.074 0.000 1.117 63 F CA -0.997 57.073 58.000 0.117 0.000 0.951 63 F CB 0.893 39.972 39.000 0.132 0.000 1.323 63 F HN 0.098 nan 8.300 nan 0.000 0.451 64 V N 1.194 121.272 119.914 0.273 0.000 2.808 64 V HA 0.730 4.852 4.120 0.004 0.000 0.308 64 V C -0.947 175.217 176.094 0.116 0.000 1.099 64 V CA -0.411 61.954 62.300 0.108 0.000 0.920 64 V CB 1.981 33.807 31.823 0.004 0.000 1.014 64 V HN 1.107 nan 8.190 nan 0.000 0.425 65 T N 2.768 117.350 114.554 0.046 0.000 2.912 65 T HA 0.724 5.076 4.350 0.004 0.000 0.299 65 T C -0.742 173.928 174.700 -0.050 0.000 1.052 65 T CA -0.227 61.844 62.100 -0.048 0.000 0.996 65 T CB 1.521 70.278 68.868 -0.185 0.000 1.070 65 T HN 0.980 nan 8.240 nan 0.000 0.465 66 S N 3.283 118.969 115.700 -0.023 0.000 2.548 66 S HA 0.945 5.417 4.470 0.004 0.000 0.286 66 S C -1.078 173.586 174.600 0.107 0.000 1.098 66 S CA -0.826 57.333 58.200 -0.069 0.000 0.930 66 S CB 1.288 64.433 63.200 -0.091 0.000 1.070 66 S HN 0.767 nan 8.310 nan 0.000 0.480 67 F N -1.903 118.041 119.950 -0.011 0.000 2.668 67 F HA 0.800 5.328 4.527 0.001 0.000 0.309 67 F C -0.857 174.989 175.800 0.076 0.000 1.117 67 F CA -0.961 57.075 58.000 0.061 0.000 0.951 67 F CB 1.157 40.227 39.000 0.117 0.000 1.323 67 F HN 0.461 nan 8.300 nan 0.000 0.451 68 T N 2.896 117.628 114.554 0.298 0.000 2.779 68 T HA 0.672 5.024 4.350 0.004 0.000 0.280 68 T C -1.202 173.664 174.700 0.277 0.000 0.987 68 T CA -0.381 61.822 62.100 0.172 0.000 0.966 68 T CB 0.876 69.799 68.868 0.093 0.000 0.933 68 T HN 0.641 nan 8.240 nan 0.000 0.442 69 F N 1.432 121.350 119.950 -0.052 0.000 2.629 69 F HA 0.920 5.449 4.527 0.003 0.000 0.316 69 F C -1.647 174.058 175.800 -0.159 0.000 1.081 69 F CA -1.412 56.487 58.000 -0.168 0.000 0.954 69 F CB 1.003 39.696 39.000 -0.511 0.000 1.337 69 F HN 0.272 nan 8.300 nan 0.000 0.474 70 V N 3.130 122.913 119.914 -0.217 0.000 2.709 70 V HA 0.486 4.609 4.120 0.004 0.000 0.308 70 V C -0.497 175.551 176.094 -0.076 0.000 1.062 70 V CA -0.745 61.429 62.300 -0.209 0.000 0.901 70 V CB 1.896 33.675 31.823 -0.073 0.000 1.003 70 V HN 0.766 nan 8.190 nan 0.000 0.425 71 I N 3.238 123.788 120.570 -0.035 0.000 2.378 71 I HA 0.440 4.612 4.170 0.004 0.000 0.291 71 I C -0.971 175.177 176.117 0.053 0.000 0.992 71 I CA -0.202 61.155 61.300 0.096 0.000 1.154 71 I CB 1.784 39.913 38.000 0.214 0.000 1.315 71 I HN 0.591 nan 8.210 nan 0.000 0.448 72 D N 6.068 126.503 120.400 0.058 0.000 2.454 72 D HA 0.584 5.226 4.640 0.004 0.000 0.247 72 D C -0.730 175.598 176.300 0.047 0.000 1.129 72 D CA -0.127 53.895 54.000 0.035 0.000 0.877 72 D CB 1.341 42.157 40.800 0.027 0.000 1.082 72 D HN 0.568 nan 8.370 nan 0.000 0.537 73 A N 4.327 127.169 122.820 0.036 0.000 2.325 73 A HA 0.627 4.950 4.320 0.004 0.000 0.333 73 A C -1.617 175.983 177.584 0.027 0.000 1.155 73 A CA -1.277 50.785 52.037 0.042 0.000 0.814 73 A CB 1.062 20.088 19.000 0.044 0.000 1.206 73 A HN 0.458 nan 8.150 nan 0.000 0.482 74 P HA -0.139 nan 4.420 nan 0.000 0.213 74 P C 0.127 177.445 177.300 0.030 0.000 1.170 74 P CA 2.010 65.131 63.100 0.036 0.000 0.902 74 P CB 0.027 31.756 31.700 0.048 0.000 0.789 75 N N -3.387 115.338 118.700 0.042 0.000 2.653 75 N HA 0.283 5.025 4.740 0.004 0.000 0.294 75 N C 0.001 175.478 175.510 -0.056 0.000 1.305 75 N CA -0.706 52.358 53.050 0.024 0.000 0.827 75 N CB 0.307 38.882 38.487 0.146 0.000 1.415 75 N HN -0.359 nan 8.380 nan 0.000 0.546 76 S N -1.481 114.072 115.700 -0.246 0.000 2.575 76 S HA 0.110 4.582 4.470 0.004 0.000 0.215 76 S C 0.228 174.634 174.600 -0.324 0.000 0.966 76 S CA -0.046 57.961 58.200 -0.322 0.000 0.911 76 S CB -0.638 62.300 63.200 -0.436 0.000 0.780 76 S HN 0.539 nan 8.310 nan 0.000 0.514 77 Y N 1.614 121.922 120.300 0.013 0.000 2.479 77 Y HA 0.285 4.838 4.550 0.005 0.000 0.283 77 Y C 0.467 176.400 175.900 0.055 0.000 1.109 77 Y CA -0.278 57.835 58.100 0.022 0.000 1.239 77 Y CB -0.255 38.215 38.460 0.018 0.000 1.108 77 Y HN 0.147 nan 8.280 nan 0.000 0.548 78 N N 0.845 119.681 118.700 0.227 0.000 2.816 78 N HA 0.397 5.140 4.740 0.004 0.000 0.236 78 N C -1.422 174.188 175.510 0.167 0.000 1.076 78 N CA -0.319 52.849 53.050 0.197 0.000 0.902 78 N CB 1.564 40.150 38.487 0.166 0.000 1.149 78 N HN 0.001 nan 8.380 nan 0.000 0.506 79 V N -0.470 119.559 119.914 0.192 0.000 2.656 79 V HA 1.034 5.156 4.120 0.004 0.000 0.307 79 V C -0.552 175.688 176.094 0.244 0.000 1.051 79 V CA -0.757 61.646 62.300 0.172 0.000 0.893 79 V CB 1.362 33.260 31.823 0.125 0.000 0.999 79 V HN 0.463 nan 8.190 nan 0.000 0.426 80 A N 2.838 125.770 122.820 0.186 0.000 2.586 80 A HA 0.712 5.034 4.320 0.004 0.000 0.290 80 A C -0.200 177.464 177.584 0.134 0.000 1.086 80 A CA -0.144 51.996 52.037 0.172 0.000 0.665 80 A CB 1.666 20.635 19.000 -0.051 0.000 1.279 80 A HN 0.758 nan 8.150 nan 0.000 0.423 81 D N -0.328 120.156 120.400 0.140 0.000 2.388 81 D HA 0.399 5.041 4.640 0.004 0.000 0.208 81 D C 0.880 177.339 176.300 0.266 0.000 1.035 81 D CA 1.831 55.940 54.000 0.183 0.000 0.875 81 D CB 1.094 41.965 40.800 0.118 0.000 0.984 81 D HN 1.305 nan 8.370 nan 0.000 0.508 82 G N 0.320 109.294 108.800 0.290 0.000 2.334 82 G HA2 0.109 4.071 3.960 0.004 0.000 0.315 82 G HA3 0.109 4.071 3.960 0.004 0.000 0.315 82 G C -1.894 173.246 174.900 0.400 0.000 1.284 82 G CA -0.837 44.493 45.100 0.383 0.000 0.985 82 G HN 0.085 nan 8.290 nan 0.000 0.504 83 F N -0.063 120.034 119.950 0.245 0.000 2.588 83 F HA 0.833 5.362 4.527 0.004 0.000 0.314 83 F C -0.300 175.629 175.800 0.216 0.000 1.069 83 F CA -0.268 57.834 58.000 0.170 0.000 0.931 83 F CB 2.640 41.690 39.000 0.083 0.000 1.260 83 F HN 0.688 nan 8.300 nan 0.000 0.465 84 T N 4.868 119.154 114.554 -0.446 0.000 2.909 84 T HA 0.422 4.775 4.350 0.004 0.000 0.299 84 T C -1.955 172.571 174.700 -0.290 0.000 1.073 84 T CA -0.358 61.642 62.100 -0.166 0.000 0.999 84 T CB 1.204 70.025 68.868 -0.078 0.000 1.098 84 T HN 0.464 nan 8.240 nan 0.000 0.477 85 F N 5.472 125.364 119.950 -0.097 0.000 2.443 85 F HA 0.779 5.308 4.527 0.004 0.000 0.335 85 F C -1.259 174.561 175.800 0.033 0.000 1.104 85 F CA -1.290 56.629 58.000 -0.135 0.000 1.013 85 F CB 0.592 39.605 39.000 0.023 0.000 1.136 85 F HN 0.565 nan 8.300 nan 0.000 0.470 86 F N 4.606 123.969 119.950 -0.977 0.000 2.643 86 F HA 0.815 5.345 4.527 0.005 0.000 0.314 86 F C -2.059 173.287 175.800 -0.757 0.000 1.096 86 F CA -1.759 55.853 58.000 -0.646 0.000 0.953 86 F CB 1.163 39.899 39.000 -0.441 0.000 1.345 86 F HN 0.279 nan 8.300 nan 0.000 0.468 87 I N 2.120 122.505 120.570 -0.307 0.000 2.466 87 I HA 0.810 4.983 4.170 0.004 0.000 0.289 87 I C -0.524 175.574 176.117 -0.031 0.000 1.026 87 I CA -0.697 60.447 61.300 -0.260 0.000 1.078 87 I CB 1.685 39.585 38.000 -0.167 0.000 1.249 87 I HN 1.063 nan 8.210 nan 0.000 0.429 88 A N 6.237 129.044 122.820 -0.021 0.000 2.602 88 A HA 0.894 5.216 4.320 0.004 0.000 0.290 88 A C -2.865 174.717 177.584 -0.003 0.000 1.114 88 A CA -1.395 50.663 52.037 0.035 0.000 0.683 88 A CB 0.827 19.906 19.000 0.133 0.000 1.281 88 A HN 0.428 nan 8.150 nan 0.000 0.416 89 P HA 0.135 nan 4.420 nan 0.000 0.267 89 P C 1.061 178.341 177.300 -0.033 0.000 1.195 89 P CA -0.194 62.895 63.100 -0.019 0.000 0.773 89 P CB 0.417 32.104 31.700 -0.022 0.000 0.837 90 V N 1.303 121.190 119.914 -0.046 0.000 2.469 90 V HA -0.195 3.927 4.120 0.004 0.000 0.251 90 V C 1.354 177.415 176.094 -0.056 0.000 1.064 90 V CA 2.421 64.686 62.300 -0.059 0.000 1.066 90 V CB -0.995 30.787 31.823 -0.068 0.000 0.667 90 V HN 0.725 nan 8.190 nan 0.000 0.461 91 D N -0.834 119.537 120.400 -0.049 0.000 2.561 91 D HA 0.008 4.650 4.640 0.004 0.000 0.232 91 D C 0.752 177.025 176.300 -0.045 0.000 1.198 91 D CA -0.024 53.947 54.000 -0.048 0.000 0.826 91 D CB -0.410 40.362 40.800 -0.046 0.000 0.992 91 D HN 0.272 nan 8.370 nan 0.000 0.490 92 T N 0.734 115.267 114.554 -0.036 0.000 2.934 92 T HA 0.137 4.489 4.350 0.004 0.000 0.306 92 T C 0.030 174.703 174.700 -0.045 0.000 1.042 92 T CA 0.026 62.104 62.100 -0.036 0.000 1.145 92 T CB 0.311 69.195 68.868 0.026 0.000 0.982 92 T HN 0.468 nan 8.240 nan 0.000 0.544 93 K N 3.976 124.328 120.400 -0.079 0.000 2.443 93 K HA 0.710 5.032 4.320 0.004 0.000 0.251 93 K C -3.193 173.331 176.600 -0.126 0.000 0.972 93 K CA -2.461 53.778 56.287 -0.079 0.000 0.833 93 K CB 1.287 33.748 32.500 -0.067 0.000 1.317 93 K HN 0.185 nan 8.250 nan 0.000 0.441 94 P HA -0.039 nan 4.420 nan 0.000 0.262 94 P C -0.645 176.558 177.300 -0.161 0.000 1.182 94 P CA 0.047 63.057 63.100 -0.150 0.000 0.761 94 P CB 0.563 32.209 31.700 -0.092 0.000 0.795 95 Q N 1.077 120.752 119.800 -0.209 0.000 2.963 95 Q HA 0.282 4.624 4.340 0.004 0.000 0.196 95 Q C 0.239 176.155 176.000 -0.140 0.000 1.137 95 Q CA -0.080 55.612 55.803 -0.185 0.000 0.567 95 Q CB -0.589 28.005 28.738 -0.240 0.000 4.889 95 Q HN 0.302 nan 8.270 nan 0.000 0.337 96 T N 1.083 115.550 114.554 -0.146 0.000 2.930 96 T HA 0.369 4.722 4.350 0.004 0.000 0.306 96 T C 0.418 175.128 174.700 0.017 0.000 1.045 96 T CA 0.122 62.158 62.100 -0.105 0.000 1.134 96 T CB 0.525 69.213 68.868 -0.300 0.000 0.961 96 T HN 0.534 nan 8.240 nan 0.000 0.545 97 G N 0.451 109.283 108.800 0.052 0.000 2.543 97 G HA2 0.591 4.553 3.960 0.004 0.000 0.267 97 G HA3 0.591 4.553 3.960 0.004 0.000 0.267 97 G C 0.803 175.802 174.900 0.165 0.000 1.406 97 G CA -0.102 45.048 45.100 0.083 0.000 1.048 97 G HN 1.133 nan 8.290 nan 0.000 0.548 98 G N -0.767 108.101 108.800 0.113 0.000 2.583 98 G HA2 0.011 3.974 3.960 0.004 0.000 0.292 98 G HA3 0.011 3.974 3.960 0.004 0.000 0.292 98 G C 1.510 176.495 174.900 0.143 0.000 1.203 98 G CA 1.030 46.189 45.100 0.099 0.000 0.987 98 G HN 1.806 nan 8.290 nan 0.000 0.554 99 G N -1.340 107.555 108.800 0.157 0.000 2.470 99 G HA2 0.057 4.019 3.960 0.004 0.000 0.220 99 G HA3 0.057 4.019 3.960 0.004 0.000 0.220 99 G C 1.387 176.417 174.900 0.217 0.000 1.121 99 G CA 1.670 46.900 45.100 0.216 0.000 0.766 99 G HN 0.643 nan 8.290 nan 0.000 0.553 100 Y N -0.860 119.575 120.300 0.224 0.000 2.529 100 Y HA 0.234 4.786 4.550 0.004 0.000 0.290 100 Y C 1.364 177.306 175.900 0.070 0.000 1.177 100 Y CA -0.470 57.684 58.100 0.090 0.000 1.305 100 Y CB 0.335 38.807 38.460 0.020 0.000 1.047 100 Y HN -0.050 nan 8.280 nan 0.000 0.522 101 L N -0.283 121.050 121.223 0.184 0.000 4.625 101 L HA -0.293 4.050 4.340 0.004 0.000 0.428 101 L C 1.445 178.294 176.870 -0.035 0.000 1.129 101 L CA 1.245 56.139 54.840 0.090 0.000 0.978 101 L CB -1.863 40.263 42.059 0.112 0.000 2.043 101 L HN 0.504 nan 8.230 nan 0.000 0.847 102 G N -2.196 106.575 108.800 -0.048 0.000 2.148 102 G HA2 -0.270 3.692 3.960 0.004 0.000 0.254 102 G HA3 -0.270 3.692 3.960 0.004 0.000 0.254 102 G C 0.713 175.404 174.900 -0.348 0.000 0.981 102 G CA 0.679 45.686 45.100 -0.155 0.000 0.670 102 G HN 0.933 nan 8.290 nan 0.000 0.528 103 V N -1.728 117.937 119.914 -0.414 0.000 3.408 103 V HA 0.684 4.806 4.120 0.004 0.000 0.263 103 V C 0.235 175.780 176.094 -0.916 0.000 1.503 103 V CA 0.798 62.609 62.300 -0.816 0.000 1.046 103 V CB 0.139 31.402 31.823 -0.934 0.000 0.851 103 V HN 0.289 nan 8.190 nan 0.000 0.435 104 F N -0.006 119.849 119.950 -0.158 0.000 2.664 104 F HA 0.591 5.120 4.527 0.004 0.000 0.329 104 F C 0.853 176.542 175.800 -0.186 0.000 1.090 104 F CA -0.801 57.111 58.000 -0.146 0.000 0.978 104 F CB 1.391 40.325 39.000 -0.109 0.000 1.378 104 F HN -0.264 nan 8.300 nan 0.000 0.495 105 N N -0.604 118.077 118.700 -0.031 0.000 2.145 105 N HA 0.103 4.845 4.740 0.004 0.000 0.219 105 N C -0.638 174.638 175.510 -0.389 0.000 1.266 105 N CA 0.292 53.123 53.050 -0.365 0.000 0.902 105 N CB 1.616 39.957 38.487 -0.242 0.000 1.078 105 N HN 0.413 nan 8.380 nan 0.000 0.513 106 S N 0.129 115.772 115.700 -0.094 0.000 2.596 106 S HA 0.276 4.748 4.470 0.004 0.000 0.270 106 S C 0.117 174.677 174.600 -0.067 0.000 1.155 106 S CA -0.631 57.559 58.200 -0.017 0.000 0.827 106 S CB 1.594 64.763 63.200 -0.052 0.000 1.130 106 S HN 0.160 nan 8.310 nan 0.000 0.467 107 K N 0.800 121.163 120.400 -0.062 0.000 2.379 107 K HA 0.220 4.542 4.320 0.004 0.000 0.194 107 K C -0.376 176.185 176.600 -0.065 0.000 1.031 107 K CA 0.030 56.226 56.287 -0.152 0.000 1.037 107 K CB -0.114 32.383 32.500 -0.005 0.000 0.824 107 K HN 0.468 nan 8.250 nan 0.000 0.516 108 D N 1.194 121.582 120.400 -0.019 0.000 2.312 108 D HA 0.000 4.643 4.640 0.004 0.000 0.248 108 D C -0.968 175.342 176.300 0.017 0.000 1.086 108 D CA -0.395 53.617 54.000 0.021 0.000 0.948 108 D CB 0.749 41.573 40.800 0.040 0.000 1.162 108 D HN 0.062 nan 8.370 nan 0.000 0.446 109 Y N 1.517 121.785 120.300 -0.054 0.000 2.605 109 Y HA 0.012 4.565 4.550 0.004 0.000 0.336 109 Y C -0.092 175.788 175.900 -0.033 0.000 1.111 109 Y CA 0.084 58.151 58.100 -0.056 0.000 1.422 109 Y CB 0.316 38.751 38.460 -0.041 0.000 1.193 109 Y HN 0.086 nan 8.280 nan 0.000 0.526 110 D N 6.108 126.270 120.400 -0.397 0.000 2.427 110 D HA 0.108 4.750 4.640 0.004 0.000 0.226 110 D C 0.586 176.631 176.300 -0.425 0.000 1.076 110 D CA -0.576 53.257 54.000 -0.278 0.000 0.849 110 D CB 0.945 41.652 40.800 -0.155 0.000 1.052 110 D HN 0.767 nan 8.370 nan 0.000 0.515 111 K N 1.010 121.256 120.400 -0.258 0.000 2.211 111 K HA -0.134 4.188 4.320 0.004 0.000 0.203 111 K C 1.325 177.883 176.600 -0.072 0.000 1.050 111 K CA 1.399 57.606 56.287 -0.133 0.000 0.945 111 K CB -0.375 32.195 32.500 0.117 0.000 0.732 111 K HN 0.324 nan 8.250 nan 0.000 0.451 112 T N -1.767 112.753 114.554 -0.056 0.000 3.113 112 T HA -0.047 4.305 4.350 0.004 0.000 0.263 112 T C 2.002 176.673 174.700 -0.049 0.000 1.143 112 T CA 0.965 63.044 62.100 -0.035 0.000 1.090 112 T CB 0.023 68.874 68.868 -0.029 0.000 0.922 112 T HN 0.287 nan 8.240 nan 0.000 0.521 113 S N 1.468 117.124 115.700 -0.074 0.000 2.368 113 S HA -0.170 4.302 4.470 0.004 0.000 0.225 113 S C 1.352 175.930 174.600 -0.037 0.000 1.030 113 S CA 1.341 59.509 58.200 -0.053 0.000 0.999 113 S CB -0.710 62.484 63.200 -0.010 0.000 0.844 113 S HN 0.691 nan 8.310 nan 0.000 0.459 114 Q N 0.983 120.768 119.800 -0.025 0.000 2.437 114 Q HA -0.166 4.176 4.340 0.004 0.000 0.274 114 Q C -0.170 175.845 176.000 0.025 0.000 1.165 114 Q CA 1.020 56.831 55.803 0.013 0.000 0.925 114 Q CB -2.435 26.317 28.738 0.023 0.000 1.327 114 Q HN 0.672 nan 8.270 nan 0.000 0.505 115 T N -2.412 112.168 114.554 0.043 0.000 2.893 115 T HA 0.639 4.991 4.350 0.004 0.000 0.293 115 T C -1.089 173.720 174.700 0.182 0.000 1.027 115 T CA -0.372 61.758 62.100 0.051 0.000 0.988 115 T CB 2.292 71.079 68.868 -0.135 0.000 1.043 115 T HN 0.249 nan 8.240 nan 0.000 0.461 116 V N 3.403 123.403 119.914 0.143 0.000 2.540 116 V HA 0.931 5.054 4.120 0.004 0.000 0.302 116 V C -0.524 175.682 176.094 0.187 0.000 1.035 116 V CA -0.253 62.164 62.300 0.194 0.000 0.873 116 V CB 0.912 32.811 31.823 0.126 0.000 0.992 116 V HN 1.401 nan 8.190 nan 0.000 0.428 117 A N 5.476 128.454 122.820 0.263 0.000 2.414 117 A HA 0.831 5.153 4.320 0.004 0.000 0.306 117 A C -1.071 176.630 177.584 0.195 0.000 1.054 117 A CA -0.599 51.568 52.037 0.217 0.000 0.724 117 A CB 2.135 21.265 19.000 0.217 0.000 1.267 117 A HN 1.091 nan 8.150 nan 0.000 0.418 118 V N 3.203 123.237 119.914 0.200 0.000 2.348 118 V HA 0.285 4.407 4.120 0.004 0.000 0.270 118 V C 0.254 176.291 176.094 -0.095 0.000 1.037 118 V CA -0.256 62.087 62.300 0.072 0.000 0.872 118 V CB 0.598 32.528 31.823 0.180 0.000 1.002 118 V HN 0.995 nan 8.190 nan 0.000 0.464 119 E N 4.376 124.462 120.200 -0.190 0.000 2.248 119 E HA 0.601 4.953 4.350 0.004 0.000 0.272 119 E C -1.470 174.780 176.600 -0.582 0.000 1.008 119 E CA -0.684 55.597 56.400 -0.198 0.000 0.856 119 E CB 1.375 31.073 29.700 -0.003 0.000 1.120 119 E HN 0.426 nan 8.360 nan 0.000 0.397 120 F N 1.442 121.459 119.950 0.112 0.000 2.443 120 F HA 0.220 4.750 4.527 0.006 0.000 0.369 120 F C -0.423 175.554 175.800 0.295 0.000 1.090 120 F CA -0.957 57.082 58.000 0.065 0.000 1.129 120 F CB 1.263 40.253 39.000 -0.017 0.000 1.367 120 F HN 0.430 nan 8.300 nan 0.000 0.465 121 D N 1.649 122.229 120.400 0.300 0.000 2.329 121 D HA 0.191 4.833 4.640 0.004 0.000 0.232 121 D C 0.828 177.299 176.300 0.285 0.000 1.088 121 D CA -0.149 53.967 54.000 0.193 0.000 0.835 121 D CB 1.579 42.276 40.800 -0.172 0.000 1.078 121 D HN 0.528 nan 8.370 nan 0.000 0.495 122 T N 0.880 115.643 114.554 0.350 0.000 3.092 122 T HA 0.243 4.595 4.350 0.004 0.000 0.258 122 T C 0.211 175.095 174.700 0.306 0.000 1.031 122 T CA -0.508 61.770 62.100 0.297 0.000 0.925 122 T CB -0.317 68.733 68.868 0.304 0.000 1.036 122 T HN 0.233 nan 8.240 nan 0.000 0.544 123 F N 1.899 121.953 119.950 0.173 0.000 2.557 123 F HA 0.552 5.082 4.527 0.003 0.000 0.316 123 F C -1.397 174.517 175.800 0.190 0.000 1.141 123 F CA -2.202 55.891 58.000 0.154 0.000 0.922 123 F CB 1.459 40.526 39.000 0.111 0.000 1.194 123 F HN 0.115 nan 8.300 nan 0.000 0.443 124 Y N 5.925 125.869 120.300 -0.592 0.000 2.436 124 Y HA 0.364 4.916 4.550 0.004 0.000 0.343 124 Y C -0.844 174.754 175.900 -0.503 0.000 1.008 124 Y CA -0.518 57.345 58.100 -0.394 0.000 1.241 124 Y CB 0.094 38.367 38.460 -0.312 0.000 1.153 124 Y HN 0.585 nan 8.280 nan 0.000 0.521 125 N N 3.620 121.922 118.700 -0.664 0.000 2.437 125 N HA 0.128 4.870 4.740 0.004 0.000 0.259 125 N C 0.937 175.754 175.510 -1.155 0.000 0.983 125 N CA 0.129 52.691 53.050 -0.814 0.000 0.937 125 N CB 1.291 39.192 38.487 -0.977 0.000 1.122 125 N HN 0.731 nan 8.380 nan 0.000 0.499 126 T N -0.979 112.962 114.554 -1.021 0.000 2.833 126 T HA -0.159 4.193 4.350 0.004 0.000 0.269 126 T C 1.728 176.158 174.700 -0.449 0.000 1.054 126 T CA 0.910 62.546 62.100 -0.772 0.000 1.135 126 T CB -0.181 68.431 68.868 -0.426 0.000 0.869 126 T HN 0.416 nan 8.240 nan 0.000 0.466 127 A N 0.421 122.942 122.820 -0.499 0.000 2.172 127 A HA 0.242 4.565 4.320 0.004 0.000 0.216 127 A C 1.724 179.304 177.584 -0.007 0.000 1.154 127 A CA 0.981 52.888 52.037 -0.218 0.000 0.701 127 A CB -0.904 18.037 19.000 -0.098 0.000 0.789 127 A HN 1.017 nan 8.150 nan 0.000 0.465 128 W N -3.145 118.127 121.300 -0.046 0.000 1.607 128 W HA 0.394 5.056 4.660 0.003 0.000 0.182 128 W C -0.811 175.728 176.519 0.035 0.000 0.797 128 W CA -0.509 56.832 57.345 -0.007 0.000 0.869 128 W CB 0.025 29.471 29.460 -0.023 0.000 0.804 128 W HN -0.147 nan 8.180 nan 0.000 0.549 129 D N 3.754 124.146 120.400 -0.013 0.000 2.354 129 D HA 0.195 4.838 4.640 0.004 0.000 0.247 129 D C -2.050 174.362 176.300 0.186 0.000 1.138 129 D CA -1.459 52.657 54.000 0.192 0.000 0.958 129 D CB 0.565 41.518 40.800 0.255 0.000 1.144 129 D HN -0.269 nan 8.370 nan 0.000 0.458 130 P HA -0.068 nan 4.420 nan 0.000 0.256 130 P C 0.700 177.950 177.300 -0.083 0.000 1.173 130 P CA 0.273 63.329 63.100 -0.073 0.000 0.768 130 P CB 0.250 31.798 31.700 -0.254 0.000 0.758 131 S N 2.683 118.358 115.700 -0.042 0.000 2.465 131 S HA -0.208 4.264 4.470 0.004 0.000 0.241 131 S C 1.404 175.829 174.600 -0.291 0.000 1.000 131 S CA 1.040 59.184 58.200 -0.092 0.000 0.964 131 S CB -0.931 62.261 63.200 -0.013 0.000 0.763 131 S HN 0.535 nan 8.310 nan 0.000 0.512 132 N N 1.959 120.493 118.700 -0.276 0.000 2.512 132 N HA 0.065 4.808 4.740 0.004 0.000 0.183 132 N C 1.423 176.680 175.510 -0.421 0.000 1.073 132 N CA 1.051 53.940 53.050 -0.267 0.000 0.911 132 N CB -1.188 37.201 38.487 -0.164 0.000 0.964 132 N HN 0.686 nan 8.380 nan 0.000 0.447 133 G N -0.610 107.710 108.800 -0.800 0.000 2.179 133 G HA2 -0.269 3.693 3.960 0.004 0.000 0.260 133 G HA3 -0.269 3.693 3.960 0.004 0.000 0.260 133 G C -0.409 174.283 174.900 -0.347 0.000 0.977 133 G CA 0.306 44.850 45.100 -0.928 0.000 0.641 133 G HN 0.491 nan 8.290 nan 0.000 0.533 134 D N 0.486 120.767 120.400 -0.200 0.000 2.362 134 D HA 0.315 4.957 4.640 0.004 0.000 0.242 134 D C 1.177 177.588 176.300 0.186 0.000 1.132 134 D CA -0.074 53.913 54.000 -0.022 0.000 0.907 134 D CB 0.470 41.269 40.800 -0.002 0.000 1.195 134 D HN 0.331 nan 8.370 nan 0.000 0.429 135 R N 1.501 122.106 120.500 0.175 0.000 2.594 135 R HA 0.231 4.573 4.340 0.004 0.000 0.272 135 R C 0.170 176.766 176.300 0.493 0.000 1.074 135 R CA -0.217 56.047 56.100 0.273 0.000 1.105 135 R CB 0.696 30.976 30.300 -0.034 0.000 1.008 135 R HN 0.588 nan 8.270 nan 0.000 0.472 136 H N 0.097 119.444 119.070 0.462 0.000 3.014 136 H HA 0.343 4.901 4.556 0.004 0.000 0.337 136 H C -0.931 174.637 175.328 0.401 0.000 1.320 136 H CA -0.963 55.349 56.048 0.441 0.000 1.128 136 H CB 0.843 30.751 29.762 0.244 0.000 1.862 136 H HN 0.364 nan 8.280 nan 0.000 0.536 137 I N 1.134 121.880 120.570 0.294 0.000 2.353 137 I HA 0.534 4.707 4.170 0.004 0.000 0.293 137 I C 0.600 176.742 176.117 0.042 0.000 0.992 137 I CA -0.191 61.081 61.300 -0.046 0.000 1.268 137 I CB 1.647 39.604 38.000 -0.071 0.000 1.387 137 I HN 0.762 nan 8.210 nan 0.000 0.478 138 G N 6.343 115.123 108.800 -0.034 0.000 2.619 138 G HA2 0.739 4.702 3.960 0.004 0.000 0.296 138 G HA3 0.739 4.702 3.960 0.004 0.000 0.296 138 G C -1.187 173.713 174.900 -0.001 0.000 1.334 138 G CA -0.532 44.604 45.100 0.060 0.000 0.934 138 G HN 0.444 nan 8.290 nan 0.000 0.476 139 I N 1.427 122.018 120.570 0.035 0.000 2.362 139 I HA 0.269 4.441 4.170 0.004 0.000 0.289 139 I C -1.060 175.084 176.117 0.046 0.000 0.994 139 I CA -0.751 60.579 61.300 0.050 0.000 1.158 139 I CB 1.924 39.962 38.000 0.063 0.000 1.315 139 I HN 0.221 nan 8.210 nan 0.000 0.451 140 D N 6.425 126.860 120.400 0.058 0.000 2.303 140 D HA 0.375 5.017 4.640 0.004 0.000 0.236 140 D C -0.536 175.771 176.300 0.011 0.000 1.068 140 D CA -0.138 53.847 54.000 -0.025 0.000 0.830 140 D CB 2.382 43.142 40.800 -0.067 0.000 1.109 140 D HN 0.228 nan 8.370 nan 0.000 0.496 141 V N 0.665 120.553 119.914 -0.043 0.000 2.444 141 V HA 0.411 4.534 4.120 0.004 0.000 0.294 141 V C 0.204 176.241 176.094 -0.095 0.000 1.022 141 V CA -0.661 61.658 62.300 0.033 0.000 0.850 141 V CB 0.868 32.758 31.823 0.111 0.000 0.992 141 V HN 0.760 nan 8.190 nan 0.000 0.426 142 N N 2.735 121.384 118.700 -0.084 0.000 2.681 142 N HA -0.204 4.539 4.740 0.004 0.000 0.250 142 N C 0.053 175.296 175.510 -0.444 0.000 1.133 142 N CA 1.210 54.116 53.050 -0.240 0.000 0.732 142 N CB -0.810 37.263 38.487 -0.690 0.000 1.107 142 N HN 1.157 nan 8.380 nan 0.000 0.559 143 S N -1.303 113.873 115.700 -0.873 0.000 2.565 143 S HA 0.413 4.886 4.470 0.004 0.000 0.274 143 S C -0.005 173.879 174.600 -1.194 0.000 1.144 143 S CA -0.795 56.916 58.200 -0.815 0.000 0.849 143 S CB 1.274 64.258 63.200 -0.360 0.000 1.103 143 S HN 0.133 nan 8.310 nan 0.000 0.455 144 I N 2.794 122.859 120.570 -0.841 0.000 3.111 144 I HA 0.314 4.486 4.170 0.004 0.000 0.272 144 I C 0.885 176.679 176.117 -0.539 0.000 1.268 144 I CA 0.850 61.738 61.300 -0.687 0.000 1.467 144 I CB -0.282 37.282 38.000 -0.726 0.000 1.087 144 I HN 0.589 nan 8.210 nan 0.000 0.467 145 K N 1.204 121.356 120.400 -0.414 0.000 2.273 145 K HA 0.224 4.547 4.320 0.004 0.000 0.287 145 K C -0.044 176.514 176.600 -0.071 0.000 1.089 145 K CA -0.161 56.056 56.287 -0.118 0.000 0.909 145 K CB 0.368 32.852 32.500 -0.027 0.000 1.123 145 K HN 0.139 nan 8.250 nan 0.000 0.473 146 S N 4.141 119.849 115.700 0.013 0.000 2.573 146 S HA 0.027 4.500 4.470 0.004 0.000 0.277 146 S C 1.518 176.135 174.600 0.028 0.000 1.346 146 S CA -0.566 57.646 58.200 0.020 0.000 1.034 146 S CB 0.523 63.777 63.200 0.089 0.000 0.879 146 S HN 0.740 nan 8.310 nan 0.000 0.528 147 I N -1.608 118.977 120.570 0.025 0.000 3.226 147 I HA 0.285 4.457 4.170 0.004 0.000 0.277 147 I C 0.396 176.535 176.117 0.036 0.000 1.243 147 I CA 0.453 61.771 61.300 0.029 0.000 1.459 147 I CB -0.074 37.944 38.000 0.031 0.000 1.093 147 I HN 0.352 nan 8.210 nan 0.000 0.453 148 N N -0.275 118.453 118.700 0.046 0.000 2.636 148 N HA 0.427 5.169 4.740 0.004 0.000 0.261 148 N C -1.525 174.025 175.510 0.067 0.000 1.195 148 N CA -0.170 52.909 53.050 0.048 0.000 0.902 148 N CB 2.456 40.969 38.487 0.043 0.000 1.627 148 N HN -0.003 nan 8.380 nan 0.000 0.491 149 T N 0.982 115.579 114.554 0.071 0.000 2.916 149 T HA 0.578 4.931 4.350 0.004 0.000 0.305 149 T C -1.393 173.369 174.700 0.102 0.000 1.119 149 T CA -0.457 61.708 62.100 0.108 0.000 1.008 149 T CB 1.642 70.550 68.868 0.068 0.000 1.129 149 T HN 0.516 nan 8.240 nan 0.000 0.480 150 K N 1.500 121.989 120.400 0.149 0.000 2.471 150 K HA 0.638 4.960 4.320 0.004 0.000 0.252 150 K C -0.632 176.106 176.600 0.231 0.000 0.938 150 K CA -0.422 55.954 56.287 0.148 0.000 0.796 150 K CB 1.399 33.977 32.500 0.129 0.000 1.161 150 K HN 0.503 nan 8.250 nan 0.000 0.425 151 S N 3.035 118.857 115.700 0.204 0.000 2.572 151 S HA 0.386 4.859 4.470 0.004 0.000 0.279 151 S C -1.031 173.775 174.600 0.343 0.000 1.341 151 S CA -0.341 58.011 58.200 0.254 0.000 1.043 151 S CB 0.061 63.348 63.200 0.144 0.000 0.887 151 S HN 0.643 nan 8.310 nan 0.000 0.516 152 W N 1.447 122.849 121.300 0.170 0.000 3.129 152 W HA 0.637 5.299 4.660 0.003 0.000 0.333 152 W C -1.335 175.286 176.519 0.171 0.000 1.141 152 W CA -1.070 56.385 57.345 0.182 0.000 1.224 152 W CB 0.676 30.278 29.460 0.237 0.000 1.393 152 W HN 0.671 nan 8.180 nan 0.000 0.499 153 A N 6.467 129.219 122.820 -0.114 0.000 2.279 153 A HA 0.511 4.833 4.320 0.004 0.000 0.306 153 A C -0.867 176.386 177.584 -0.551 0.000 1.300 153 A CA -0.712 51.142 52.037 -0.306 0.000 0.925 153 A CB 0.225 19.158 19.000 -0.113 0.000 1.152 153 A HN 0.971 nan 8.150 nan 0.000 0.544 154 L N 2.448 123.167 121.223 -0.840 0.000 2.540 154 L HA 0.051 4.393 4.340 0.004 0.000 0.276 154 L C 0.328 176.995 176.870 -0.339 0.000 1.212 154 L CA 1.264 55.733 54.840 -0.618 0.000 0.893 154 L CB 0.207 41.965 42.059 -0.502 0.000 1.138 154 L HN 0.712 nan 8.230 nan 0.000 0.491 155 Q N 4.172 123.769 119.800 -0.338 0.000 2.462 155 Q HA 0.220 4.562 4.340 0.004 0.000 0.247 155 Q C -0.572 175.278 176.000 -0.251 0.000 1.044 155 Q CA -0.688 54.841 55.803 -0.457 0.000 0.803 155 Q CB 0.818 28.985 28.738 -0.950 0.000 1.190 155 Q HN 0.696 nan 8.270 nan 0.000 0.507 156 N N 0.815 119.409 118.700 -0.177 0.000 2.407 156 N HA -0.026 4.716 4.740 0.004 0.000 0.250 156 N C 1.093 176.551 175.510 -0.088 0.000 1.236 156 N CA 2.030 55.019 53.050 -0.100 0.000 0.879 156 N CB 0.518 38.945 38.487 -0.100 0.000 1.088 156 N HN 0.779 nan 8.380 nan 0.000 0.450 157 G N 1.691 110.462 108.800 -0.050 0.000 2.189 157 G HA2 -0.304 3.658 3.960 0.004 0.000 0.267 157 G HA3 -0.304 3.658 3.960 0.004 0.000 0.267 157 G C 0.030 174.900 174.900 -0.051 0.000 0.975 157 G CA 0.760 45.834 45.100 -0.043 0.000 0.644 157 G HN 0.656 nan 8.290 nan 0.000 0.537 158 K N 0.528 120.890 120.400 -0.064 0.000 2.118 158 K HA 0.448 4.771 4.320 0.004 0.000 0.254 158 K C 0.047 176.661 176.600 0.023 0.000 0.961 158 K CA -0.654 55.613 56.287 -0.033 0.000 0.876 158 K CB 1.209 33.644 32.500 -0.108 0.000 1.077 158 K HN 0.312 nan 8.250 nan 0.000 0.440 159 E N 0.926 121.140 120.200 0.025 0.000 2.290 159 E HA 0.179 4.531 4.350 0.004 0.000 0.277 159 E C -0.876 175.685 176.600 -0.065 0.000 1.035 159 E CA -0.363 56.008 56.400 -0.049 0.000 0.873 159 E CB 1.125 30.808 29.700 -0.028 0.000 1.029 159 E HN 0.474 nan 8.360 nan 0.000 0.419 160 A N 4.245 126.842 122.820 -0.372 0.000 2.317 160 A HA 0.406 4.729 4.320 0.004 0.000 0.327 160 A C -0.576 176.785 177.584 -0.372 0.000 1.178 160 A CA -0.726 50.956 52.037 -0.592 0.000 0.817 160 A CB 0.642 19.060 19.000 -0.970 0.000 1.189 160 A HN 0.729 nan 8.150 nan 0.000 0.489 161 N N 0.287 118.807 118.700 -0.300 0.000 2.408 161 N HA 0.503 5.245 4.740 0.004 0.000 0.280 161 N C -0.878 174.451 175.510 -0.302 0.000 1.002 161 N CA -0.453 52.463 53.050 -0.223 0.000 0.907 161 N CB 2.342 40.738 38.487 -0.152 0.000 1.161 161 N HN 0.565 nan 8.380 nan 0.000 0.488 162 V N 1.861 121.505 119.914 -0.451 0.000 2.769 162 V HA 0.699 4.821 4.120 0.004 0.000 0.312 162 V C -1.064 174.721 176.094 -0.514 0.000 1.061 162 V CA -0.444 61.541 62.300 -0.524 0.000 0.931 162 V CB 1.840 33.251 31.823 -0.687 0.000 1.010 162 V HN 0.284 nan 8.190 nan 0.000 0.433 163 V N 6.653 126.384 119.914 -0.305 0.000 2.540 163 V HA 0.608 4.730 4.120 0.004 0.000 0.302 163 V C -0.296 175.710 176.094 -0.146 0.000 1.035 163 V CA -0.391 61.785 62.300 -0.207 0.000 0.873 163 V CB 1.593 33.337 31.823 -0.132 0.000 0.992 163 V HN 0.836 nan 8.190 nan 0.000 0.428 164 I N 3.375 123.882 120.570 -0.104 0.000 2.545 164 I HA 0.865 5.037 4.170 0.004 0.000 0.292 164 I C -0.065 176.014 176.117 -0.062 0.000 1.040 164 I CA -0.522 60.758 61.300 -0.033 0.000 1.068 164 I CB 2.122 40.145 38.000 0.037 0.000 1.251 164 I HN 0.743 nan 8.210 nan 0.000 0.424 165 A N 5.404 128.154 122.820 -0.117 0.000 2.515 165 A HA 0.794 5.117 4.320 0.004 0.000 0.298 165 A C -1.816 175.601 177.584 -0.277 0.000 1.059 165 A CA -0.395 51.506 52.037 -0.227 0.000 0.698 165 A CB 1.572 20.488 19.000 -0.141 0.000 1.289 165 A HN 0.546 nan 8.150 nan 0.000 0.404 166 F N 1.754 121.295 119.950 -0.682 0.000 2.520 166 F HA 0.685 5.214 4.527 0.003 0.000 0.322 166 F C -0.469 175.155 175.800 -0.292 0.000 1.103 166 F CA -0.800 56.887 58.000 -0.522 0.000 0.926 166 F CB 1.934 40.455 39.000 -0.799 0.000 1.154 166 F HN 0.579 nan 8.300 nan 0.000 0.453 167 N N 3.970 122.115 118.700 -0.926 0.000 2.443 167 N HA 0.512 5.254 4.740 0.004 0.000 0.269 167 N C 0.163 175.092 175.510 -0.969 0.000 0.985 167 N CA 0.082 52.745 53.050 -0.645 0.000 0.921 167 N CB 1.902 40.156 38.487 -0.387 0.000 1.195 167 N HN 0.721 nan 8.380 nan 0.000 0.492 168 A N 3.424 125.882 122.820 -0.603 0.000 1.969 168 A HA 0.033 4.355 4.320 0.004 0.000 0.218 168 A C 2.033 179.501 177.584 -0.193 0.000 1.169 168 A CA 1.591 53.434 52.037 -0.323 0.000 0.635 168 A CB -0.875 18.151 19.000 0.044 0.000 0.810 168 A HN 0.752 nan 8.150 nan 0.000 0.445 169 A N -0.312 122.406 122.820 -0.169 0.000 1.933 169 A HA -0.089 4.233 4.320 0.004 0.000 0.218 169 A C 2.232 179.745 177.584 -0.117 0.000 1.175 169 A CA 2.381 54.353 52.037 -0.107 0.000 0.628 169 A CB -0.892 18.053 19.000 -0.091 0.000 0.814 169 A HN 0.816 nan 8.150 nan 0.000 0.444 170 T N -4.835 109.614 114.554 -0.175 0.000 3.044 170 T HA 0.190 4.542 4.350 0.004 0.000 0.260 170 T C 0.390 174.997 174.700 -0.154 0.000 1.019 170 T CA 0.442 62.459 62.100 -0.140 0.000 0.921 170 T CB -0.656 68.132 68.868 -0.133 0.000 1.053 170 T HN 0.537 nan 8.240 nan 0.000 0.533 171 N N 0.224 118.780 118.700 -0.240 0.000 2.710 171 N HA -0.129 4.613 4.740 0.004 0.000 0.249 171 N C -0.666 174.788 175.510 -0.094 0.000 1.059 171 N CA 0.295 53.240 53.050 -0.174 0.000 0.720 171 N CB -1.355 37.169 38.487 0.062 0.000 0.983 171 N HN 0.374 nan 8.380 nan 0.000 0.544 172 V N 1.031 120.794 119.914 -0.252 0.000 2.439 172 V HA 0.439 4.561 4.120 0.004 0.000 0.282 172 V C -0.113 175.953 176.094 -0.047 0.000 1.039 172 V CA -0.669 61.569 62.300 -0.103 0.000 0.913 172 V CB 1.526 33.276 31.823 -0.122 0.000 0.983 172 V HN 0.173 nan 8.190 nan 0.000 0.460 173 L N 6.197 127.487 121.223 0.113 0.000 2.296 173 L HA 0.671 5.013 4.340 0.004 0.000 0.286 173 L C 0.069 176.970 176.870 0.052 0.000 1.023 173 L CA 0.630 55.563 54.840 0.156 0.000 0.812 173 L CB 1.864 44.053 42.059 0.217 0.000 1.223 173 L HN 0.689 nan 8.230 nan 0.000 0.421 174 T N 4.213 118.773 114.554 0.010 0.000 2.841 174 T HA 0.691 5.043 4.350 0.004 0.000 0.283 174 T C -0.893 173.812 174.700 0.008 0.000 1.000 174 T CA -0.449 61.651 62.100 -0.001 0.000 0.977 174 T CB 1.698 70.547 68.868 -0.031 0.000 0.979 174 T HN 0.324 nan 8.240 nan 0.000 0.446 175 V N 2.255 122.181 119.914 0.019 0.000 2.540 175 V HA 0.747 4.869 4.120 0.004 0.000 0.302 175 V C -0.185 175.915 176.094 0.010 0.000 1.035 175 V CA -0.707 61.611 62.300 0.029 0.000 0.873 175 V CB 1.942 33.796 31.823 0.052 0.000 0.992 175 V HN 0.886 nan 8.190 nan 0.000 0.428 176 S N 4.723 120.412 115.700 -0.017 0.000 2.561 176 S HA 0.776 5.248 4.470 0.004 0.000 0.303 176 S C -1.331 173.228 174.600 -0.068 0.000 1.110 176 S CA -0.496 57.683 58.200 -0.035 0.000 1.034 176 S CB 1.318 64.485 63.200 -0.055 0.000 1.010 176 S HN 0.698 nan 8.310 nan 0.000 0.482 177 L N 4.499 125.678 121.223 -0.073 0.000 2.365 177 L HA 0.835 5.178 4.340 0.004 0.000 0.273 177 L C -0.893 175.871 176.870 -0.176 0.000 1.000 177 L CA 0.063 54.799 54.840 -0.174 0.000 0.819 177 L CB 1.360 43.294 42.059 -0.208 0.000 1.284 177 L HN 0.628 nan 8.230 nan 0.000 0.418 178 T N 4.589 119.001 114.554 -0.238 0.000 2.848 178 T HA 0.546 4.899 4.350 0.004 0.000 0.285 178 T C -1.044 173.504 174.700 -0.254 0.000 0.995 178 T CA -0.086 61.914 62.100 -0.166 0.000 0.970 178 T CB 0.763 69.573 68.868 -0.096 0.000 0.976 178 T HN 0.399 nan 8.240 nan 0.000 0.441 179 Y N 3.474 123.777 120.300 0.005 0.000 2.376 179 Y HA 0.479 5.031 4.550 0.003 0.000 0.325 179 Y C -1.186 174.705 175.900 -0.015 0.000 1.199 179 Y CA -1.924 56.169 58.100 -0.012 0.000 1.206 179 Y CB 0.498 38.965 38.460 0.012 0.000 1.229 179 Y HN 0.468 nan 8.280 nan 0.000 0.480 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.144 63.100 0.073 0.000 0.800 180 P CB 0.000 31.729 31.700 0.048 0.000 0.726